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  <div class="section" id="iprpy-package">
<h1>iprPy package<a class="headerlink" href="#iprpy-package" title="Permalink to this headline">¶</a></h1>
<div class="section" id="subpackages">
<h2>Subpackages<a class="headerlink" href="#subpackages" title="Permalink to this headline">¶</a></h2>
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="calculation.html">iprPy.calculation package</a></li>
<li class="toctree-l1"><a class="reference internal" href="database.html">iprPy.database package</a></li>
<li class="toctree-l1"><a class="reference internal" href="input.html">iprPy.input package</a></li>
<li class="toctree-l1"><a class="reference internal" href="record.html">iprPy.record package</a></li>
<li class="toctree-l1"><a class="reference internal" href="tools.html">iprPy.tools package</a></li>
</ul>
</div>
</div>
<div class="section" id="module-iprPy">
<span id="module-contents"></span><h2>Module contents<a class="headerlink" href="#module-iprPy" title="Permalink to this headline">¶</a></h2>
<dl class="class">
<dt id="iprPy.Library">
<em class="property">class </em><code class="sig-name descname">Library</code><span class="sig-paren">(</span><em class="sig-param">host=None</em>, <em class="sig-param">username=None</em>, <em class="sig-param">password=None</em>, <em class="sig-param">certification=None</em>, <em class="sig-param">localpath=None</em>, <em class="sig-param">verbose=False</em>, <em class="sig-param">local=True</em>, <em class="sig-param">remote=True</em>, <em class="sig-param">load=False</em>, <em class="sig-param">status='active'</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Library" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">atomman.library.Database.Database</span></code></p>
<p>Class for interacting with potential records hosted from potentials.nist.gov</p>
<dl class="method">
<dt id="iprPy.Library.download_mp_crystals">
<code class="sig-name descname">download_mp_crystals</code><span class="sig-paren">(</span><em class="sig-param">elements</em>, <em class="sig-param">api_key=None</em>, <em class="sig-param">localpath=None</em>, <em class="sig-param">format='json'</em>, <em class="sig-param">indent=4</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Library.download_mp_crystals" title="Permalink to this definition">¶</a></dt>
<dd><p>Accesses Materials Project and downloads crystal structures containing the given
elements.  The structures are saved to the iprPy library as
reference_crystal records.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>elements</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.8)"><em>list</em></a>) – A list of element symbols.</p></li>
<li><p><strong>api_key</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The user’s Materials Project API key. If not given, will use “MAPI_KEY”
environment variable</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Library.download_oqmd_crystals">
<code class="sig-name descname">download_oqmd_crystals</code><span class="sig-paren">(</span><em class="sig-param">elements</em>, <em class="sig-param">localpath=None</em>, <em class="sig-param">format='json'</em>, <em class="sig-param">indent=4</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Library.download_oqmd_crystals" title="Permalink to this definition">¶</a></dt>
<dd><p>Accesses OQMD and downloads crystal structures containing the given
elements.  The structures are saved to the iprPy library as
reference_crystal records.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>elements</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.8)"><em>list</em></a>) – A list of element symbols.</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Library.download_refs">
<code class="sig-name descname">download_refs</code><span class="sig-paren">(</span><em class="sig-param">style=None</em>, <em class="sig-param">status='active'</em>, <em class="sig-param">format='json'</em>, <em class="sig-param">indent=4</em>, <em class="sig-param">verbose=False</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Library.download_refs" title="Permalink to this definition">¶</a></dt>
<dd><p>Downloads reference records from potentials.nist.gov to the library.
Note: this will overwrite any local copies of records with matching
names.  If you made changes to library files, be sure to save them
with a different name.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>style</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.8)"><em>list</em></a><em>, </em><em>optional</em>) – The reference style(s) to download.  If not given, all reference
style will be downloaded.</p></li>
<li><p><strong>status</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.8)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.8)"><em>None</em></a><em>, </em><em>optional</em>) – Only the potential_LAMMPS records with the given status(es) will
be downloaded.  Allowed values are ‘active’ (default),
‘superseded’, and ‘retracted’.  If set to None, all hosted
potential_LAMMPS will be downloaded.</p></li>
<li><p><strong>format</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – Indicates the file format to save the refs as: ‘json’ or ‘xml’.
Default is ‘json’.</p></li>
<li><p><strong>indent</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.8)"><em>int</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/constants.html#None" title="(in Python v3.8)"><em>None</em></a><em>, </em><em>optional</em>) – If a number, then the saved content will be indented making it
easier to read but larger files.  If None, the files will be
compact.  Default value is 4.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.8)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, informative messages will be printed.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Library.get_ref">
<code class="sig-name descname">get_ref</code><span class="sig-paren">(</span><em class="sig-param">style</em>, <em class="sig-param">name</em>, <em class="sig-param">verbose=False</em>, <em class="sig-param">asrecord=True</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Library.get_ref" title="Permalink to this definition">¶</a></dt>
<dd><p>Gets a reference file from the iprPy library or by downloading from
potentials.nist.gov if a local copy is not found.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>style</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a>) – The reference record’s style.</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a>) – The name of the record.</p></li>
<li><p><strong>verbose</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.8)"><em>bool</em></a><em>, </em><em>optional</em>) – If True, informative print statements will be used.</p></li>
<li><p><strong>asrecord</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.8)"><em>bool</em></a><em>, </em><em>optional</em>) – If True (default) then the content will be returned as an iprPy
Record if a subclass has been defined for the style.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><ul class="simple">
<li><p><em>iprPy.Record</em> – The content as an iprPy Record object. Returned if asrecord is True
and iprPy has a subclass for the record’s style.</p></li>
<li><p><em>DataModelDict.DataModelDict</em> – The content as a DataModelDict.  Returned if asrecord is False or
iprPy does not have a subclass for the record’s style.</p></li>
</ul>
</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

<dl class="class">
<dt id="iprPy.Settings">
<em class="property">class </em><code class="sig-name descname">Settings</code><a class="headerlink" href="#iprPy.Settings" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">potentials.Settings.Settings</span></code></p>
<p>Class for handling saved settings.</p>
<dl class="method">
<dt id="iprPy.Settings.databases">
<em class="property">property </em><code class="sig-name descname">databases</code><a class="headerlink" href="#iprPy.Settings.databases" title="Permalink to this definition">¶</a></dt>
<dd><p>The pre-defined database settings organized by name</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#dict" title="(in Python v3.8)">dict</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.list_databases">
<em class="property">property </em><code class="sig-name descname">list_databases</code><a class="headerlink" href="#iprPy.Settings.list_databases" title="Permalink to this definition">¶</a></dt>
<dd><p>The names of the pre-defined database names</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.8)">list</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.list_run_directories">
<em class="property">property </em><code class="sig-name descname">list_run_directories</code><a class="headerlink" href="#iprPy.Settings.list_run_directories" title="Permalink to this definition">¶</a></dt>
<dd><p>The names of the pre-defined database names</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.8)">list</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.run_directories">
<em class="property">property </em><code class="sig-name descname">run_directories</code><a class="headerlink" href="#iprPy.Settings.run_directories" title="Permalink to this definition">¶</a></dt>
<dd><p>The pre-defined run_directory paths organized by name</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#dict" title="(in Python v3.8)">dict</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.runner_log_directory">
<em class="property">property </em><code class="sig-name descname">runner_log_directory</code><a class="headerlink" href="#iprPy.Settings.runner_log_directory" title="Permalink to this definition">¶</a></dt>
<dd><p>Path to the directory where runner logs are saved to.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/pathlib.html#pathlib.Path" title="(in Python v3.8)">pathlib.Path</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.set_database">
<code class="sig-name descname">set_database</code><span class="sig-paren">(</span><em class="sig-param">name=None</em>, <em class="sig-param">style=None</em>, <em class="sig-param">host=None</em>, <em class="sig-param">**kwargs</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Settings.set_database" title="Permalink to this definition">¶</a></dt>
<dd><p>Allows for database information to be defined in the settings file. Screen
prompts will be given to allow any necessary database parameters to be
entered.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The name to assign to the database. If not given, the user will be
prompted to enter one.</p></li>
<li><p><strong>style</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The database style associated with the database. If not given, the
user will be prompted to enter one.</p></li>
<li><p><strong>host</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The database host (directory path or url) where the database is
located. If not given, the user will be prompted to enter one.</p></li>
<li><p><strong>**kwargs</strong> (<em>any</em><em>, </em><em>optional</em>) – Any other database style-specific parameter settings required to
properly access the database.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.set_run_directory">
<code class="sig-name descname">set_run_directory</code><span class="sig-paren">(</span><em class="sig-param">name=None</em>, <em class="sig-param">path=None</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Settings.set_run_directory" title="Permalink to this definition">¶</a></dt>
<dd><p>Allows for run_directory information to be defined in the settings file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The name to assign to the run_directory.  If not given, the user will
be prompted to enter one.</p></li>
<li><p><strong>path</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The directory path for the run_directory.  If not given, the user will
be prompted to enter one.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.set_runner_log_directory">
<code class="sig-name descname">set_runner_log_directory</code><span class="sig-paren">(</span><em class="sig-param">path=None</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Settings.set_runner_log_directory" title="Permalink to this definition">¶</a></dt>
<dd><p>Sets the runner log directory to a different location.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>path</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em> or </em><em>Path</em>) – The path to the new runner log directory where log files generated
by runners are saved to.  If not given, will be asked for in a
prompt.</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.unset_database">
<code class="sig-name descname">unset_database</code><span class="sig-paren">(</span><em class="sig-param">name=None</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Settings.unset_database" title="Permalink to this definition">¶</a></dt>
<dd><p>Deletes the settings for a pre-defined database from the settings file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a>) – The name assigned to a pre-defined database.</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.unset_run_directory">
<code class="sig-name descname">unset_run_directory</code><span class="sig-paren">(</span><em class="sig-param">name=None</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Settings.unset_run_directory" title="Permalink to this definition">¶</a></dt>
<dd><p>Deletes the settings for a pre-defined run_directory from the settings
file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a>) – The name assigned to a pre-defined run_directory.</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="iprPy.Settings.unset_runner_log_directory">
<code class="sig-name descname">unset_runner_log_directory</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.Settings.unset_runner_log_directory" title="Permalink to this definition">¶</a></dt>
<dd><p>Resets the saved runner log directory information back to the default
&lt;Settings.directory&gt;/runner-logs/ location.</p>
</dd></dl>

</dd></dl>

<dl class="function">
<dt id="iprPy.check_modules">
<code class="sig-name descname">check_modules</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.check_modules" title="Permalink to this definition">¶</a></dt>
<dd><p>Prints lists of the calculation, record, and database styles that were
successfully and unsuccessfully loaded when iprPy was initialized.</p>
</dd></dl>

<dl class="function">
<dt id="iprPy.command_line">
<code class="sig-name descname">command_line</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.command_line" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>

<dl class="function">
<dt id="iprPy.load_calculation">
<code class="sig-name descname">load_calculation</code><span class="sig-paren">(</span><em class="sig-param">style</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.load_calculation" title="Permalink to this definition">¶</a></dt>
<dd><p>Loads a Calculation subclass associated with a given calculation style</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>style</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a>) – The calculation style</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A Calculation object for the style</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>subclass of iprPy.calculation.Calculation</p>
</dd>
</dl>
</dd></dl>

<dl class="function">
<dt id="iprPy.load_database">
<code class="sig-name descname">load_database</code><span class="sig-paren">(</span><em class="sig-param">name=None</em>, <em class="sig-param">style=None</em>, <em class="sig-param">host=None</em>, <em class="sig-param">**kwargs</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.load_database" title="Permalink to this definition">¶</a></dt>
<dd><p>Loads a database object.  Can be either loaded from stored settings or
by defining all needed access information.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The name assigned to a pre-defined database.  If given, can be the only
parameter.</p></li>
<li><p><strong>style</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The database style to use.</p></li>
<li><p><strong>host</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a><em>, </em><em>optional</em>) – The URL/file path where the database is hosted.</p></li>
<li><p><strong>kwargs</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#dict" title="(in Python v3.8)"><em>dict</em></a><em>, </em><em>optional</em>) – Any other keyword parameters defining necessary access information.
Allowed keywords are database style-specific.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>The database object.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>Subclass of iprPy.Database</p>
</dd>
</dl>
</dd></dl>

<dl class="function">
<dt id="iprPy.load_record">
<code class="sig-name descname">load_record</code><span class="sig-paren">(</span><em class="sig-param">style</em>, <em class="sig-param">name=None</em>, <em class="sig-param">content=None</em><span class="sig-paren">)</span><a class="headerlink" href="#iprPy.load_record" title="Permalink to this definition">¶</a></dt>
<dd><p>Loads a Record subclass associated with a given record style</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>style</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a>) – The record style</p></li>
<li><p><strong>name</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.8)"><em>str</em></a>) – The name to give to the specific record</p></li>
<li><p><strong>content</strong> – The record’s data model content</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>A Record object for the style</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>subclass of iprPy.record.Record</p>
</dd>
</dl>
</dd></dl>

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